N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide

C16H16N6O4 — CID 135112950

IUPACN-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cncn1)NCc1noc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H16N6O4/c23-15(2-1-5-22-9-17-8-19-22)18-7-14-20-16(26-21-14)11-3-4-12-13(6-11)25-10-24-12/h3-4,6,8-9H,1-2,5,7,10H2,(H,18,23)
InChIKeyXOIXUOPCEYYLPN-UHFFFAOYSA-N
MW356.34 g/mol
LogP1.15
Rot. Bonds7

About N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide

N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 135112950) has the molecular formula C16H16N6O4 and a molecular weight of 356.34 g/mol. Its IUPAC name is N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID135112950
Molecular FormulaC16H16N6O4
Molecular Weight356.34 g/mol
Exact Mass356.12
IUPAC NameN-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cncn1)NCc1noc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H16N6O4/c23-15(2-1-5-22-9-17-8-19-22)18-7-14-20-16(26-21-14)11-3-4-12-13(6-11)25-10-24-12/h3-4,6,8-9H,1-2,5,7,10H2,(H,18,23)
InChIKeyXOIXUOPCEYYLPN-UHFFFAOYSA-N
XLogP1.15
TPSA117.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 95205301
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-methoxy-1-methyl-1,2,4-triazole-3-carboxamide
CID 157014661
1-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea
CID 118796007
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-[(1R)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 97126062
N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 91762133
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxamide
CID 157012402
5-(1,3-benzodioxol-5-yl)-3-(imidazol-1-ylmethyl)-1,2,4-oxadiazole
CID 53193097
3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylamino]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 50981196
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]-1-phenylmethanamine
CID 56909311
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 5424500
5-methyl-N-[3-[5-methyl-4-[[4-(1,2,4-triazol-1-yl)butanoylamino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-2-carboxamide
CID 26280392
5-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 83277971

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide (CID 135112950) is N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide is O=C(CCCn1cncn1)NCc1noc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is XOIXUOPCEYYLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O4/c23-15(2-1-5-22-9-17-8-19-22)18-7-14-20-16(26-21-14)11-3-4-12-13(6-11)25-10-24-12/h3-4,6,8-9H,1-2,5,7,10H2,(H,18,23).
What are the key properties of N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide?
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 356.34 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 135112950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).